Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | -0.209 | 211.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | -0.209 | 281.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | -0.114 | 281.4 |
C (mp-48) | <0 0 1> | <1 0 0> | -0.112 | 211.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | -0.108 | 211.1 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | -0.086 | 281.4 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | -0.052 | 298.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | -0.040 | 281.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | -0.033 | 281.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | -0.005 | 281.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.000 | 281.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 298.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.000 | 121.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 199.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.003 | 281.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.003 | 281.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.004 | 281.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.004 | 70.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.005 | 211.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.007 | 70.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.007 | 298.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.007 | 99.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.007 | 298.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.011 | 99.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.012 | 281.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.012 | 121.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.014 | 70.4 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.015 | 298.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.018 | 281.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.022 | 140.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.024 | 99.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.024 | 211.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.027 | 121.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.029 | 298.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.033 | 211.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.034 | 70.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.041 | 243.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.041 | 281.4 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.044 | 243.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.045 | 140.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.053 | 281.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.057 | 99.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.059 | 281.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.064 | 298.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.070 | 70.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.074 | 281.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.079 | 281.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.097 | 140.7 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.116 | 99.5 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.133 | 121.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-1 | 11 | 11 | 0 | 0 | 0 |
11 | -1 | 11 | 0 | 0 | 0 |
11 | 11 | -1 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-38.3 | 42.5 | 42.5 | 0 | 0 | 0 |
42.5 | -38.3 | 42.5 | 0 | 0 | 0 |
42.5 | 42.5 | -38.3 | 0 | 0 | 0 |
0 | 0 | 0 | 148.2 | 0 | 0 |
0 | 0 | 0 | 0 | 148.2 | 0 |
0 | 0 | 0 | 0 | 0 | 148.2 |
Shear Modulus GV2 GPa |
Bulk Modulus KV7 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy-4.81 |
Poisson's Ratio-0.25 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points14 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv |
Final Energy/Atom-1.3018 eV |
Corrected Energy-10.4146 eV
-10.4146 eV = -10.4146 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)